4-(3,5-dichloro-4-methylbenzoyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 639802
• 分子式: C17H19Cl2N3O2
• 平均质量: 368.25766
• 单一同位素质量: 367.08543222
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H19Cl2N3O2/c1-12-15(18)8-13(9-16(12)19)17(23)21-5-3-7-24-14(10-21)11-22-6-2-4-20-22/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3
• InChIKey: CQGJZFXVDWSCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dichloro-4-methylbenzoyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(3,5-dichloro-4-methylbenzoyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(3,5-dichloro-4-methylbenzoyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1234272
• LogD (pH = 7.4): 3.1235547
• Log P: 3.1235564
• 摩尔折射率: 106.1831 cm^3
• 极化性: 36.15197 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3